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NCID-ZINC05105403

 MMsINC code: MMs02441713
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C(=O)C=CNC1=O
InChI:   InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-5(13)1-2-10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,16)/t4-,6+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: 0.12835  SlogP: -2.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104108  Sterimol/B1: 2.68837  Sterimol/B2: 3.23679  Sterimol/B3: 3.57246
  Sterimol/B4: 6.42234  Sterimol/L: 11.0181 
 
 Surface and Volume Properties
  Accessible surface: 400.696  Positive charged surface: 264.218  Negative charged surface: 136.478  Volume: 195.875
  Hydrophobic surface: 173.933  Hydrophilic surface: 226.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02441714
NCID-ZINC05105403